YC9

[(3R)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid

Created:	2023-01-24
Last modified:	2023-07-19

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2 entries where YC9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	1
Bond Count	39
Aromatic Bond Count	5

2D diagram of YC9

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Chemical Component Summary
Name	[(3R)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)	[(3~{R})-4-oxidanyl-3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid
Formula	C₁₁ H₁₇ N₄ O₅ P
Molecular Weight	316.25
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)CCC(CO)NCc1c[NH]c2c1N=CNC2=O
SMILES	CACTVS	3.385	OC[CH](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)NC=Nc12
SMILES	OpenEye OEToolkits	2.0.7	c1c(c2c([nH]1)C(=O)NC=N2)CNC(CCP(=O)(O)O)CO
Canonical SMILES	CACTVS	3.385	OC[C@@H](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)NC=Nc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c(c2c([nH]1)C(=O)NC=N2)CN[C@H](CCP(=O)(O)O)CO
InChI	InChI	1.06	InChI=1S/C11H17N4O5P/c16-5-8(1-2-21(18,19)20)12-3-7-4-13-10-9(7)14-6-15-11(10)17/h4,6,8,12-13,16H,1-3,5H2,(H,14,15,17)(H2,18,19,20)/t8-/m1/s1
InChIKey	InChI	1.06	YYXVNWBGVIIBOW-MRVPVSSYSA-N

Related Resource References

Resource Name	Reference
PubChem	136260521, 70977248
ChEMBL	CHEMBL2414637

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.